N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

C14H10F3N7S3 — CID 26021497

About N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 26021497) has the molecular formula C14H10F3N7S3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 26021497
• Molecular Formula: C14H10F3N7S3
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.01
• IUPAC Name: N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
• SMILES: FC(F)(F)c1nnc2ccc(Sc3nnc(NCCc4cccs4)s3)nn12
• InChI: InChI=1S/C14H10F3N7S3/c15-14(16,17)11-20-19-9-3-4-10(23-24(9)11)26-13-22-21-12(27-13)18-6-5-8-2-1-7-25-8/h1-4,7H,5-6H2,(H,18,21)
• InChIKey: BZSKCZDQWKUBKK-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (CID 26021497) is N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc2ccc(Sc3nnc(NCCc4cccs4)s3)nn12.

What is the InChIKey of N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is BZSKCZDQWKUBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N7S3/c15-14(16,17)11-20-19-9-3-4-10(23-24(9)11)26-13-22-21-12(27-13)18-6-5-8-2-1-7-25-8/h1-4,7H,5-6H2,(H,18,21).

What are the key properties of N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?

N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 429.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 26021497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).